MMsINC Database Search


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MMsINC code: MMs02985911

Type: Neutral
Formula: C₂₈H₃₀O₂

SMILES:

O=C(c1ccc(cc1)C(=O)c1ccc(cc1)CCCC)c1ccc(cc1)CCCC

InChI:

InChI=1/C28H30O2/c1-3-5-7-21-9-13-23(14-10-21)27(29)25-17-19-26(20-18-25)28(30)24-15-11-22(12-16-24)8-6-4-2/h9-20H,3-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.991 kcal/mol

Physical Properties
Molecular Weight: 398.546 g/mol	logS: -9.56966	SlogP: 6.83374	Reactive groups: 0

Topological Properties
Globularity: 0.0224914	Sterimol/B1: 2.31636	Sterimol/B2: 3.046	Sterimol/B3: 4.36838
Sterimol/B4: 7.36181	Sterimol/L: 25.3318

Surface and Volume Properties
Accessible surface: 763.971	Positive charged surface: 475.607	Negative charged surface: 288.365	Volume: 424.375
Hydrophobic surface: 647.563	Hydrophilic surface: 116.408

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.